! Pwscf input file created with ciftopw.py ! Compound: Rb2S3 &control calculation = 'bands' prefix = 'Rb2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1033148693451444 celldm(2) = 1.0000000000000002 celldm(3) = 1.2129967175955438 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3120041945861566 nat = 10 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 259.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01190926 0.01190926 0.00000000 1.0 0.02381852 0.02381852 0.00000000 1.0 0.03572778 0.03572778 0.00000000 1.0 0.04763704 0.04763704 0.00000000 1.0 0.05954630 0.05954630 0.00000000 1.0 0.07145556 0.07145556 0.00000000 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